5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid

C30H34F6N4O2 — CID 10077783

About 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid

5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid (PubChem CID 10077783) has the molecular formula C30H34F6N4O2 and a molecular weight of 596.62 g/mol. Its IUPAC name is 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid
• PubChem CID: 10077783
• Molecular Formula: C30H34F6N4O2
• Molecular Weight: 596.62 g/mol
• Exact Mass: 596.26
• IUPAC Name: 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid
• SMILES: CCN(CCCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccn(C)n1)CCC2
• InChI: InChI=1S/C30H34F6N4O2/c1-3-39(11-5-4-9-28(41)42)26-16-22-8-6-7-21(22)15-23(26)19-40(27-10-12-38(2)37-27)18-20-13-24(29(31,32)33)17-25(14-20)30(34,35)36/h10,12-17H,3-9,11,18-19H2,1-2H3,(H,41,42)
• InChIKey: BHCHQXDOISAPDJ-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.62
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid?

The IUPAC name of 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid (CID 10077783) is 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid.

What is the SMILES notation for 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid?

The canonical SMILES for 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid is CCN(CCCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccn(C)n1)CCC2.

What is the InChIKey of 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid?

The InChIKey is BHCHQXDOISAPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N4O2/c1-3-39(11-5-4-9-28(41)42)26-16-22-8-6-7-21(22)15-23(26)19-40(27-10-12-38(2)37-27)18-20-13-24(29(31,32)33)17-25(14-20)30(34,35)36/h10,12-17H,3-9,11,18-19H2,1-2H3,(H,41,42).

What are the key properties of 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid?

5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid has a molecular weight of 596.62 g/mol, XLogP of 7.23, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid is sourced from PubChem (CID 10077783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).